(3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde

C10H12O4 — CID 98116720

IUPAC(3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1=C(C=O)C=C(C)C(=O)[C@H]1OC
InChIInChI=1S/C10H12O4/c1-6-4-7(5-11)9(13-2)10(14-3)8(6)12/h4-5,10H,1-3H3/t10-/m1/s1
InChIKeyJOWTWSVSCCBZEG-SNVBAGLBSA-N
MW196.20 g/mol
LogP0.63
Rot. Bonds3

About (3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde

(3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 98116720) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name(3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde
PubChem CID98116720
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1=C(C=O)C=C(C)C(=O)[C@H]1OC
InChIInChI=1S/C10H12O4/c1-6-4-7(5-11)9(13-2)10(14-3)8(6)12/h4-5,10H,1-3H3/t10-/m1/s1
InChIKeyJOWTWSVSCCBZEG-SNVBAGLBSA-N
XLogP0.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of (3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde (CID 98116720) is (3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for (3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for (3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde is COC1=C(C=O)C=C(C)C(=O)[C@H]1OC.
What is the InChIKey of (3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is JOWTWSVSCCBZEG-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12O4/c1-6-4-7(5-11)9(13-2)10(14-3)8(6)12/h4-5,10H,1-3H3/t10-/m1/s1.
What are the key properties of (3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
(3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 196.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dimethoxy-5-methyl-4-oxocyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 98116720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).